CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194143 (2536717)

Formula C₂₀H₂₀ClFN₂O₂

MW 374.84

InChIKey HCARGJLKZVOKGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.8526

PSA 32.78

MR 108.781

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.70953

PM7_Total_Energy_ev -4420.70418

PM7_Electronic_Energy_ev -31962.48279

PM7_Dipole_Debye 3.23531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.252

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 389.88

PM7_COSMO_Volue_cubic_ang 435.91

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.252

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 2.9897962924462926

OPENEYE_Name (~{E})-3-(5-chloro-2-methoxy-phenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one

SMILES c1cc(ccc1N2CCN(CC2)C(=O)C=Cc3cc(ccc3OC)Cl)F

Canonical_SMILES COc1ccc(cc1/C=C/C(=O)N1CCN(CC1)c1ccc(cc1)F)Cl

InChI 1/C20H20ClFN2O2/c1-26-19-8-3-16(21)14-15(19)2-9-20(25)24-12-10-23(11-13-24)18-6-4-17(22)5-7-18/h2-9,14H,10-13H2,1H3

InChI_3D 1S/C20H20ClFN2O2/c1-26-19-8-3-16(21)14-15(19)2-9-20(25)24-12-10-23(11-13-24)18-6-4-17(22)5-7-18/h2-9,14H,10-13H2,1H3/b9-2+

AuxInfo 1/0/N:20,13,6,4,5,1,2,3,14,16,17,18,19,7,8,12,11,9,10,15,26,25,21,22,23,24/E:(4,5)(6,7)(10,11)(12,13)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;s8;w13;s14;;;s16;s17;;s9s16s17;s15s18s19;d15;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;3.4648,6.0164,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.336,5.5151,0;3.4707,4.0113,0;2.5995,4.5126,0;.8674,-1.4976,0;2.6009,5.5126,0;.8674,-3.508,0;4.3434,4.51,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8689,5.5101,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;1.7342,6.0114,0;.8674,-4.508,0;5.2102,4.0112,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.4633,6.5164,0;2.1686,-3.249,0;-.4338,-3.249,0;4.7679,5.767,0;3.47,3.5113,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.1195,5.0775,0;.6182,5.9428,0;.4362,5.2595,0;

Duplicates CHEMBL5194143

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194143.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194143.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194143.sdf

Formula	C₂₀H₂₀ClFN₂O₂
MW	374.84
InChIKey	HCARGJLKZVOKGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.8526
PSA	32.78
MR	108.781
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.70953
PM7_Total_Energy_ev	-4420.70418
PM7_Electronic_Energy_ev	-31962.48279
PM7_Dipole_Debye	3.23531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.252
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	389.88
PM7_COSMO_Volue_cubic_ang	435.91
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.252
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	2.9897962924462926
OPENEYE_Name	(~{E})-3-(5-chloro-2-methoxy-phenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILES	c1cc(ccc1N2CCN(CC2)C(=O)C=Cc3cc(ccc3OC)Cl)F
Canonical_SMILES	COc1ccc(cc1/C=C/C(=O)N1CCN(CC1)c1ccc(cc1)F)Cl
InChI	1/C20H20ClFN2O2/c1-26-19-8-3-16(21)14-15(19)2-9-20(25)24-12-10-23(11-13-24)18-6-4-17(22)5-7-18/h2-9,14H,10-13H2,1H3
InChI_3D	1S/C20H20ClFN2O2/c1-26-19-8-3-16(21)14-15(19)2-9-20(25)24-12-10-23(11-13-24)18-6-4-17(22)5-7-18/h2-9,14H,10-13H2,1H3/b9-2+
AuxInfo	1/0/N:20,13,6,4,5,1,2,3,14,16,17,18,19,7,8,12,11,9,10,15,26,25,21,22,23,24/E:(4,5)(6,7)(10,11)(12,13)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;s8;w13;s14;;;s16;s17;;s9s16s17;s15s18s19;d15;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;3.4648,6.0164,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.336,5.5151,0;3.4707,4.0113,0;2.5995,4.5126,0;.8674,-1.4976,0;2.6009,5.5126,0;.8674,-3.508,0;4.3434,4.51,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8689,5.5101,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;1.7342,6.0114,0;.8674,-4.508,0;5.2102,4.0112,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.4633,6.5164,0;2.1686,-3.249,0;-.4338,-3.249,0;4.7679,5.767,0;3.47,3.5113,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.1195,5.0775,0;.6182,5.9428,0;.4362,5.2595,0;
Duplicates	CHEMBL5194143
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194143.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194143.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194143.sdf